3-iodo-2-methylpropanoate

C4H6IO2- — CID 19426736

IUPAC3-iodo-2-methylpropanoate
SMILESCC(CI)C(=O)[O-]
InChIInChI=1S/C4H7IO2/c1-3(2-5)4(6)7/h3H,2H2,1H3,(H,6,7)/p-1
InChIKeyLACSEXXDYSPIBJ-UHFFFAOYSA-M
MW212.99 g/mol
LogP-0.19
Rot. Bonds2

About 3-iodo-2-methylpropanoate

3-iodo-2-methylpropanoate (PubChem CID 19426736) has the molecular formula C4H6IO2- and a molecular weight of 212.99 g/mol. Its IUPAC name is 3-iodo-2-methylpropanoate.

Molecular Properties

Compound Name3-iodo-2-methylpropanoate
PubChem CID19426736
Molecular FormulaC4H6IO2-
Molecular Weight212.99 g/mol
Exact Mass212.94
IUPAC Name3-iodo-2-methylpropanoate
SMILESCC(CI)C(=O)[O-]
InChIInChI=1S/C4H7IO2/c1-3(2-5)4(6)7/h3H,2H2,1H3,(H,6,7)/p-1
InChIKeyLACSEXXDYSPIBJ-UHFFFAOYSA-M
XLogP-0.19
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.99
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methylbutanoate
CID 91073357
cobalt(2+);bis((2R)-2-methylbutanoate)
CID 90199434
magnesium bis(2-methylbutanoate)
CID 88739715
bis(2-methylbutanoate);niobium(2+)
CID 18939928
(2S)-2-methyl-4-oxopentanoate
CID 51382637
dipotassium;2-methylbutanedioate
CID 87067134
lithium 2-methylpentanoate
CID 122554466
magnesium bis(2-methylpentanoate)
CID 140813982
sodium 4-hydroxy-2-methylbutanoate
CID 23695196
(2R)-4-azaniumyl-2-methylbutanoate
CID 6954860
2,3-diiodopropanoate
CID 155784790
(2S,4S)-2-azaniumyl-4-methylpentanedioate
CID 6971090

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methylpropanoate?
The IUPAC name of 3-iodo-2-methylpropanoate (CID 19426736) is 3-iodo-2-methylpropanoate.
What is the SMILES notation for 3-iodo-2-methylpropanoate?
The canonical SMILES for 3-iodo-2-methylpropanoate is CC(CI)C(=O)[O-].
What is the InChIKey of 3-iodo-2-methylpropanoate?
The InChIKey is LACSEXXDYSPIBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7IO2/c1-3(2-5)4(6)7/h3H,2H2,1H3,(H,6,7)/p-1.
What are the key properties of 3-iodo-2-methylpropanoate?
3-iodo-2-methylpropanoate has a molecular weight of 212.99 g/mol, XLogP of -0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methylpropanoate is sourced from PubChem (CID 19426736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).